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Crystal structure of (3 E ,5 E )-3,5-bis­4-(di­ethyl­aza­nium­yl)benzyl­idene-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material

Nesterov, Volodymyr V ; Zakharov, Lev N ; Nesterov, Vladimir N ; Shulaev, Vladimir

Acta Crystallographica Section E: Crystallographic Communications, 2015, Vol.71(Pt 12), p.1513-1515 [Periódico revisado por pares]

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  • Título:
    Crystal structure of (3 E ,5 E )-3,5-bis­4-(di­ethyl­aza­nium­yl)benzyl­idene-1-methyl-4-oxopiperidin-1-ium trichloride dihydrate: a potential biophotonic material
  • Autor: Nesterov, Volodymyr V ; Zakharov, Lev N ; Nesterov, Vladimir N ; Shulaev, Vladimir
  • Assuntos: Research Communications ; Crystal Structure ; X-Ray Analysis ; Piperidinium Salt ; Hydrogen Bonding ; Biophotonic Material
  • É parte de: Acta Crystallographica Section E: Crystallographic Communications, 2015, Vol.71(Pt 12), p.1513-1515
  • Descrição: A stable oxopiperidinium trication salt was synthesized. In the crystal, N—H⋯Cl, C—H⋯Cl and C—H⋯O hydrogen bonds link cations and anions into a three-dimensional network. In the trication of the title hydrated mol­ecular salt, C 28 H 40 N 3 O 3+ ·3Cl − ·2H 2 O, the central heterocyclic ring adopts a sofa conformation, with the exocyclic N—C bond in an equatorial orientation. The dihedral angles between the planar part of this heterocyclic ring and the two almost flat side-chain fragments, which include the aromatic ring and bridging atoms, are 28.8 (1) and 41.1 (1)°. Both di­ethyl­aza­niumyl substituents have a tetra­hedral geometry, while the dihedral angles between the above-mentioned flat part of the aryl fragments and the imaginary planes drawn through atoms C—N—C of the di­ethyl­aza­niumyl substituents are 86.3 (2) and 80.4 (1)°, respectively. In the crystal, N—H⋯Cl hydrogen bonds link the cations and anions into [100] chains. The chains are cross-linked by numerous C—H⋯O and C—H⋯Cl inter­actions, generating a three-dimensional network. One of the chloride ions is disordered over two adjacent positions in a 0.895 (4):0.105 (4) ratio.

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